1,6-diethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)hexanedioate

• ChemBase ID: 280313
• Molecular Formular: C11H15F3O6
• Molecular Mass: 300.2284096
• Monoisotopic Mass: 300.08207286
• SMILES: C(C(F)(F)F)(C(=O)OCC)(CC(=O)CC(=O)OCC)O
• Canonical SMILES: CCOC(=O)CC(=O)CC(C(F)(F)F)(C(=O)OCC)O
• InChI: InChI=1S/C11H15F3O6/c1-3-19-8(16)5-7(15)6-10(18,11(12,13)14)9(17)20-4-2/h18H,3-6H2,1-2H3
• InChIKey: SRWPIDLOQORYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-diethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)hexanedioate
• IUPAC Traditional name: 1,6-diethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)hexanedioate
• Synonyms: diethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)hexanedioate

Database IDs

• MDL Number: MFCD09702331
• PubChem SID: 180665844
• PubChem CID: 43810840

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.5326232
• Log P: 1.1446707
• Molar Refractivity: 59.2206 cm^3
• Polarizability: 23.039553 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 6.938032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1291097

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.644

Product Information

• Purity: 95%